5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide

C11H14N6S — CID 113320995

IUPAC5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide
SMILESCn1cnc(CCNc2ccc(C(N)=S)nc2)n1
InChIInChI=1S/C11H14N6S/c1-17-7-15-10(16-17)4-5-13-8-2-3-9(11(12)18)14-6-8/h2-3,6-7,13H,4-5H2,1H3,(H2,12,18)
InChIKeyWTHPHFQYSDCSHU-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.50
Rot. Bonds5

About 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide

5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide (PubChem CID 113320995) has the molecular formula C11H14N6S and a molecular weight of 262.34 g/mol. Its IUPAC name is 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide
PubChem CID113320995
Molecular FormulaC11H14N6S
Molecular Weight262.34 g/mol
Exact Mass262.10
IUPAC Name5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide
SMILESCn1cnc(CCNc2ccc(C(N)=S)nc2)n1
InChIInChI=1S/C11H14N6S/c1-17-7-15-10(16-17)4-5-13-8-2-3-9(11(12)18)14-6-8/h2-3,6-7,13H,4-5H2,1H3,(H2,12,18)
InChIKeyWTHPHFQYSDCSHU-UHFFFAOYSA-N
XLogP0.50
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-methylpyrazol-3-yl)ethylamino]pyridine-2-carbothioamide
CID 103007115
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
5-[2-[ethyl(methyl)amino]ethylamino]pyridine-2-carbothioamide
CID 115488535
5-(2-piperidin-1-ylethylamino)pyridine-2-carbothioamide
CID 113320854
5-(2-cyclopropylethylamino)pyridine-2-carbothioamide
CID 115488684
2-[(1-methyl-1,2,4-triazol-3-yl)methylamino]pyrimidine-4-carbothioamide
CID 114125566
2-amino-4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 80680984
5-(3,4-dimethylanilino)pyridine-2-carbothioamide
CID 113320767
5-(2,5-dimethylanilino)pyridine-2-carbothioamide
CID 115488139
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908
6-methyl-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyridazin-3-amine
CID 80689016
5-(2,6-difluoro-3-methylanilino)pyridine-2-carbothioamide
CID 82818596

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide (CID 113320995) is 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide is Cn1cnc(CCNc2ccc(C(N)=S)nc2)n1.
What is the InChIKey of 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide?
The InChIKey is WTHPHFQYSDCSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S/c1-17-7-15-10(16-17)4-5-13-8-2-3-9(11(12)18)14-6-8/h2-3,6-7,13H,4-5H2,1H3,(H2,12,18).
What are the key properties of 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide?
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide has a molecular weight of 262.34 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 113320995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).